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ID: ALA2011806
Max Phase: Preclinical
Molecular Formula: C26H21N3
Molecular Weight: 375.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1[nH]c2ccccc2c1C1=CC(c2ccccc2)=NN=C(c2ccccc2)C1
Standard InChI: InChI=1S/C26H21N3/c1-18-26(22-14-8-9-15-23(22)27-18)21-16-24(19-10-4-2-5-11-19)28-29-25(17-21)20-12-6-3-7-13-20/h2-16,27H,17H2,1H3
Standard InChI Key: ATGYLJWRECLQKW-UHFFFAOYSA-N
Associated Targets(Human)
ATP-dependent RNA helicase DDX3X 438 Activities
ATP-dependent RNA helicase DDX1 247 Activities
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PBMC 10003 Activities
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Associated Targets(non-human)
Human immunodeficiency virus 1 70413 Activities
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Plasmodium falciparum 966862 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 375.48 | Molecular Weight (Monoisotopic): 375.1735 | AlogP: 6.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.51 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.44 | CX LogD: 5.44 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -0.29 |
References
| 1. Radi M, Falchi F, Garbelli A, Samuele A, Bernardo V, Paolucci S, Baldanti F, Schenone S, Manetti F, Maga G, Botta M.. (2012) Discovery of the first small molecule inhibitor of human DDX3 specifically designed to target the RNA binding site: towards the next generation HIV-1 inhibitors., 22 (5): [PMID:22300661] [10.1016/j.bmcl.2011.12.135] |
| 2. Dechering K; Duffey M. (2022) Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out, [10.6019/CHEMBL4888484] |
Source
Source(2):